Electronic structure of polyphosphate ions

The electronic and stereochemical structure of the polyphosphate ions (PO₃) ₂ ^2– , P₂O₇ ^4–, and (PO₃)₃ ^3–, and also of model nucleoside polyphosphates, which play an important role in the accumulation and transport of energy in biosystems, were investigated by the MNDO quantum-chemical method. The electron density distribution in the systems is analyzed, and the centers most favorable for interaction with metal ions are identified. It is shown that the investigated ions are thermally stable systems, and this is largely due to the delocalization of the excess electron charge along the polyphosphate chain.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 23, No. 6, pp. 673–679, November–December, 1987.